On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces

• Type: Article in International Scientific Journal
• Date: 2012

Authors

Jose L C Fajin (Author) FCUP; Natalia N D S Cordeiro (Author) FCUP; Jose R B Gomes (Author) Other; Francesc Illas (Author) Other

Journal

Title: Journal of Chemical Theory and Computation

Vol. 8

Pages: 1737-1743

ISSN: 1549-9618

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 20 Citations

Scopus - 21 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-002-AJ4

DOI: 10.1021/ct3001415

Abstract (EN): A series of reactions including water, oxygen, hydrogen and nitric oxide dissociation and carbon monoxide or nitric oxide oxidations catalyzed by metallic surfaces have been investigated by means of periodic density functional calculations with the main aim of establishing the importance of spin polarization when the substrate is nonmagnetic. Numerical differences in the calculated total energies and bond lengths of the breaking/forming bonds corresponding to spin restricted or spin unrestricted formalisms are usually smaller than the inherent error of density functional theory based methods. Nevertheless, it is important to insist on the fact that the spin polarized solution exists and is lower in energy than the one corresponding to the spin restricted formalism, as one would expect, and from a practical point of view, results obtained without taking spin polarization into account lead to the same description of the potential energy surface.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 7